| 查看: 2756 | 回复: 9 | |||
wangzg9292木虫 (正式写手)
|
[交流]
【求助成功】vasp 计算出错 已有2人参与
|
|
计算体系的时候出现 WARNING: PSMAXN for non-local potential too small LDA part: xc-table for Ceperly-Alder, standard interpolation VERY BAD NEWS! internal error in subroutine IBZKPT: VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 Reciprocal lattice and k-lattice belong to different class of lattices. 96 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 1 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star 我的KPOINTS Auto-generation 0 Gamma 2 1 2 0 0 0 若是把KPOINTS里面的改为2 2 2或者其他的主要是相等的就不会出现VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 的K点报错，但是还会出现 hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star ，若是把INCAR里面设置了ISYM=0就不会出现 hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star 这样的错误了，但是，如果把对称性改了，会不会计算结果很离谱啊？期待高手 我的POSCAR SYSTEM 1.0 0.000000000000000 6.564499999999999 3.744350000000001 4.389100000000000 0.000000000000000 3.744350000000000 4.389100000000000 6.564500000000000 0.000000000000000 16 4 2 Direct 0.3791999962413683 -0.3817999962484464 0.1587999913608656 0.3002000027336180 -0.0520000034011902 0.0470000035129490 -0.3817999962484464 0.3791999962413683 -0.1561999913537875 -0.0520000034011902 0.3002000027336180 -0.2952000028453767 0.1587999913608656 -0.1561999913537875 0.3791999962413684 0.0470000035129489 -0.2952000028453767 0.3002000027336180 -0.1561999913537875 0.1587999913608656 -0.3817999962484465 -0.2952000028453767 0.0470000035129490 -0.0520000034011902 -0.1291999962413683 0.6317999962484464 0.0912000086391345 -0.0502000027336180 0.3020000034011902 0.2029999964870511 0.6317999962484464 -0.1291999962413684 0.4061999913537875 0.3020000034011902 -0.0502000027336180 0.5452000028453768 0.0912000086391345 0.4061999913537875 -0.1291999962413683 0.2029999964870511 0.5452000028453767 -0.0502000027336180 0.4061999913537874 0.0912000086391344 0.6317999962484465 0.5452000028453767 0.2029999964870509 0.3020000034011903 0.2240000069141388 -0.2240000069141388 0.2240000069141388 -0.2240000069141388 0.2240000069141388 -0.2240000069141388 0.0259999930858612 0.4740000069141387 0.0259999930858612 0.4740000069141387 0.0259999930858612 0.4740000069141388 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 但是计算的OSZICAR是可以的，显示正常，还有就是要是提交后台运行的话，他会自动终止，出现： N E dE d eps ncg rms rms(c) DAV: 1 0.284985510380E+03 0.28499E+03 -0.13981E+04 328 0.151E+03 p0_30267: p4_error: interrupt SIGx: 1 要是不提交后台运行，不会出现这样的错误。这事为什么啊？期待高手回答 [ Last edited by zzy870720z on 2011-4-28 at 12:49 ] |
回复此楼» 猜你喜欢
化工求调剂！
已经有9人回复
-
301求调剂
已经有13人回复
-
308求调剂
已经有13人回复
-
材料工程310专硕调剂
已经有15人回复
-
304求调剂
已经有9人回复
-
081700，311，求调剂
已经有16人回复
-
080500求调剂
已经有3人回复
-
312求调剂
已经有10人回复
-
070300化学279求调剂
已经有19人回复
-
求调剂 一志愿西南交通大学085701环境工程 282分
已经有9人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- vasp磁性计算问题
已经有8人回复
- vasp计算过渡态问题
已经有13人回复
- vasp5.2计算误差太大
已经有11人回复
- VASP 磁性BerryPhase计算问题（Berryphase异常大）
已经有3人回复
- VASP计算：LORBIT设置出现问题
已经有5人回复
- vasp 并行运算出错
已经有7人回复
- vasp计算静态出现错误！
已经有5人回复
- vasp计算在进行静态计算时，出错。
已经有3人回复
- 【求助完结】Linux系统下MS5.5的并行计算调度问题
已经有12人回复
- 【求助】vasp计算出错，不知道问题出在哪里
已经有5人回复
- 【求助】vasp计算过渡态结果出错
已经有17人回复
- 【求助】VASP求助
已经有5人回复
- 【求助】vasp5 光学计算结果问题
已经有4人回复
- 【求助】vasp静态计算能量值错误
已经有21人回复
- 【求助】VASP进行DFT+HF计算的问题？
已经有7人回复
luxia0210
铁杆木虫 (著名写手)
GG
- 应助: 1 (幼儿园)
- 金币: 6476.2
- 红花: 6
- 帖子: 1497
- 在线: 329.7小时
- 虫号: 877190
- 注册: 2009-10-19
- 专业: 材料物理化学
2楼2010-05-05 12:29:52
wangzg9292
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3933
- 散金: 56
- 帖子: 348
- 在线: 89.6小时
- 虫号: 723844
- 注册: 2009-03-16
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
3楼2010-05-05 15:02:20
luxia0210
铁杆木虫 (著名写手)
GG
- 应助: 1 (幼儿园)
- 金币: 6476.2
- 红花: 6
- 帖子: 1497
- 在线: 329.7小时
- 虫号: 877190
- 注册: 2009-10-19
- 专业: 材料物理化学
4楼2010-05-05 17:10:59
wangzg9292
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3933
- 散金: 56
- 帖子: 348
- 在线: 89.6小时
- 虫号: 723844
- 注册: 2009-03-16
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
5楼2010-05-05 19:09:58
wangzg9292
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3933
- 散金: 56
- 帖子: 348
- 在线: 89.6小时
- 虫号: 723844
- 注册: 2009-03-16
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
6楼2010-05-07 14:48:34
ufo991
铁虫 (正式写手)
- 1ST强帖: 1
- 应助: 0 (幼儿园)
- 金币: 1148.3
- 散金: 14
- 红花: 1
- 帖子: 358
- 在线: 104.6小时
- 虫号: 671678
- 注册: 2008-12-10
- 性别: MM
- 专业: 凝聚态物性I:结构、力学和
7楼2011-04-03 22:01:37
nfsex
金虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 2963.6
- 红花: 2
- 帖子: 493
- 在线: 436.4小时
- 虫号: 1046886
- 注册: 2010-06-24
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
8楼2011-04-27 22:46:11
liuhuimeiwoo
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1469.1
- 散金: 10
- 红花: 3
- 帖子: 235
- 在线: 40.2小时
- 虫号: 911880
- 注册: 2009-11-24
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
9楼2011-04-28 09:23:36
卓文尔
木虫 (职业作家)
- 应助: 0 (幼儿园)
- 金币: 12788.8
- 散金: 181
- 红花: 6
- 沙发: 5
- 帖子: 3207
- 在线: 106.3小时
- 虫号: 4549682
- 注册: 2016-03-28
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
10楼2018-06-08 21:42:35
